[1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine;dihydrochloride

C19H28Cl2N4O2S — CID 68712674

IUPAC[1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCC1CCN(CCN2c3ccccc3N(c3ccccc3)S2(O)O)C1
InChIInChI=1S/C19H26N4O2S.2ClH/c20-14-16-10-11-21(15-16)12-13-22-18-8-4-5-9-19(18)23(26(22,24)25)17-6-2-1-3-7-17;;/h1-9,16,24-25H,10-15,20H2;2*1H
InChIKeyOYPBFJFZTXHMJL-UHFFFAOYSA-N
MW447.43 g/mol
LogP4.35
Rot. Bonds5

About [1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine;dihydrochloride

[1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine;dihydrochloride (PubChem CID 68712674) has the molecular formula C19H28Cl2N4O2S and a molecular weight of 447.43 g/mol. Its IUPAC name is [1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine;dihydrochloride
PubChem CID68712674
Molecular FormulaC19H28Cl2N4O2S
Molecular Weight447.43 g/mol
Exact Mass446.13
IUPAC Name[1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine;dihydrochloride
SMILESCl.Cl.NCC1CCN(CCN2c3ccccc3N(c3ccccc3)S2(O)O)C1
InChIInChI=1S/C19H26N4O2S.2ClH/c20-14-16-10-11-21(15-16)12-13-22-18-8-4-5-9-19(18)23(26(22,24)25)17-6-2-1-3-7-17;;/h1-9,16,24-25H,10-15,20H2;2*1H
InChIKeyOYPBFJFZTXHMJL-UHFFFAOYSA-N
XLogP4.35
TPSA76.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine;dihydrochloride?
The IUPAC name of [1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine;dihydrochloride (CID 68712674) is [1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine;dihydrochloride.
What is the SMILES notation for [1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine;dihydrochloride?
The canonical SMILES for [1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine;dihydrochloride is Cl.Cl.NCC1CCN(CCN2c3ccccc3N(c3ccccc3)S2(O)O)C1.
What is the InChIKey of [1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine;dihydrochloride?
The InChIKey is OYPBFJFZTXHMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S.2ClH/c20-14-16-10-11-21(15-16)12-13-22-18-8-4-5-9-19(18)23(26(22,24)25)17-6-2-1-3-7-17;;/h1-9,16,24-25H,10-15,20H2;2*1H.
What are the key properties of [1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine;dihydrochloride?
[1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine;dihydrochloride has a molecular weight of 447.43 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]pyrrolidin-3-yl]methanamine;dihydrochloride is sourced from PubChem (CID 68712674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).